CID 3002284

1-[[2-[6-(4-bromophenyl)imidazo[2,1-b]thiazol-3-yl]acetyl]amino]-3-(p-tolyl)thiourea

Structural Information

Molecular Formula
C21H18BrN5OS2
SMILES
CC1=CC=C(C=C1)NC(=S)NNC(=O)CC2=CSC3=NC(=CN23)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H18BrN5OS2/c1-13-2-8-16(9-3-13)23-20(29)26-25-19(28)10-17-12-30-21-24-18(11-27(17)21)14-4-6-15(22)7-5-14/h2-9,11-12H,10H2,1H3,(H,25,28)(H2,23,26,29)
InChIKey
IPUUKGRPFQAPEC-UHFFFAOYSA-N
Compound name
1-[[2-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.0136 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.02088 190.4
[M+Na]+ 522.00282 202.5
[M-H]- 498.00632 202.0
[M+NH4]+ 517.04742 204.3
[M+K]+ 537.97676 187.8
[M+H-H2O]+ 482.01086 189.5
[M+HCOO]- 544.01180 204.0
[M+CH3COO]- 558.02745 202.1
[M+Na-2H]- 519.98827 193.3
[M]+ 499.01305 212.5
[M]- 499.01415 212.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.